MMsINC Database Search


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MMsINC code: MMs01516674

Type: Neutral
Formula: C₂₃H₂₀ClF₃N₂O₃S

SMILES:

Clc1cc(ccc1)CNC(=O)CN(S(=O)(=O)c1cc(ccc1)C(F)(F)F)Cc1ccccc1

InChI:

InChI=1/C23H20ClF3N2O3S/c24-20-10-4-8-18(12-20)14-28-22(30)16-29(15-17-6-2-1-3-7-17)33(31,32)21-11-5-9-19(13-21)23(25,26)27/h1-13H,14-16H2,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9259 kcal/mol

Physical Properties
Molecular Weight: 496.937 g/mol	logS: -6.79765	SlogP: 5.7104	Reactive groups: 0

Topological Properties
Globularity: 0.0816986	Sterimol/B1: 2.8047	Sterimol/B2: 3.79088	Sterimol/B3: 4.08883
Sterimol/B4: 11.1638	Sterimol/L: 17.3971

Surface and Volume Properties
Accessible surface: 714.736	Positive charged surface: 309.173	Negative charged surface: 405.563	Volume: 420.375
Hydrophobic surface: 539.712	Hydrophilic surface: 175.024

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.